6-chloro-3-ethyl-2-[1-[3-methyl-4-(2-phenylbutanoyl)piperazin-1-yl]ethyl]quinazolin-4-one

C27H33ClN4O2 — CID 42714861

IUPAC6-chloro-3-ethyl-2-[1-[3-methyl-4-(2-phenylbutanoyl)piperazin-1-yl]ethyl]quinazolin-4-one
SMILESCCC(C(=O)N1CCN(C(C)c2nc3ccc(Cl)cc3c(=O)n2CC)CC1C)c1ccccc1
InChIInChI=1S/C27H33ClN4O2/c1-5-22(20-10-8-7-9-11-20)26(33)32-15-14-30(17-18(32)3)19(4)25-29-24-13-12-21(28)16-23(24)27(34)31(25)6-2/h7-13,16,18-19,22H,5-6,14-15,17H2,1-4H3
InChIKeyFTNWJMSGXRZDML-UHFFFAOYSA-N
MW481.04 g/mol
LogP4.86
Rot. Bonds6

About 6-chloro-3-ethyl-2-[1-[3-methyl-4-(2-phenylbutanoyl)piperazin-1-yl]ethyl]quinazolin-4-one

6-chloro-3-ethyl-2-[1-[3-methyl-4-(2-phenylbutanoyl)piperazin-1-yl]ethyl]quinazolin-4-one (PubChem CID 42714861) has the molecular formula C27H33ClN4O2 and a molecular weight of 481.04 g/mol. Its IUPAC name is 6-chloro-3-ethyl-2-[1-[3-methyl-4-(2-phenylbutanoyl)piperazin-1-yl]ethyl]quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-ethyl-2-[1-[3-methyl-4-(2-phenylbutanoyl)piperazin-1-yl]ethyl]quinazolin-4-one
PubChem CID42714861
Molecular FormulaC27H33ClN4O2
Molecular Weight481.04 g/mol
Exact Mass480.23
IUPAC Name6-chloro-3-ethyl-2-[1-[3-methyl-4-(2-phenylbutanoyl)piperazin-1-yl]ethyl]quinazolin-4-one
SMILESCCC(C(=O)N1CCN(C(C)c2nc3ccc(Cl)cc3c(=O)n2CC)CC1C)c1ccccc1
InChIInChI=1S/C27H33ClN4O2/c1-5-22(20-10-8-7-9-11-20)26(33)32-15-14-30(17-18(32)3)19(4)25-29-24-13-12-21(28)16-23(24)27(34)31(25)6-2/h7-13,16,18-19,22H,5-6,14-15,17H2,1-4H3
InChIKeyFTNWJMSGXRZDML-UHFFFAOYSA-N
XLogP4.86
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.04
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-chloro-3-ethyl-2-[1-[3-methyl-4-(2-phenylbutanoyl)piperazin-1-yl]ethyl]quinazolin-4-one with MolForge

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Related Compounds

N-(2-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide
CID 42714871
N-butyl-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide
CID 42714867
N-(3-bromophenyl)-4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-2-methylpiperazine-1-carboxamide
CID 42714872
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide
CID 5136438
N-(2,4-dichlorophenyl)-4-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-methylpiperazine-1-carboxamide
CID 42714708
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide
CID 42714450
4-[1-(6-chloro-3-ethyl-4-oxoquinazolin-2-yl)ethyl]-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 42714240
2-[1-[4-(4-chlorobenzoyl)piperazin-1-yl]ethyl]-3-ethylquinazolin-4-one
CID 42717155
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(2,4-difluorophenyl)-2-methylpiperazine-1-carboxamide
CID 59993137
(2R)-1-[(2R)-2-methyl-4-(3-propan-2-yl-[1,2,4]triazolo[4,3-c]quinazolin-5-yl)piperazin-1-yl]-2-phenylbutan-1-one
CID 129428668
4-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-methyl-N-phenylpiperazine-1-carboxamide
CID 42714702
N-tert-butyl-4-[1-(3-ethyl-4-oxoquinazolin-2-yl)propyl]-2-methylpiperazine-1-carboxamide
CID 42714703

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-ethyl-2-[1-[3-methyl-4-(2-phenylbutanoyl)piperazin-1-yl]ethyl]quinazolin-4-one?
The IUPAC name of 6-chloro-3-ethyl-2-[1-[3-methyl-4-(2-phenylbutanoyl)piperazin-1-yl]ethyl]quinazolin-4-one (CID 42714861) is 6-chloro-3-ethyl-2-[1-[3-methyl-4-(2-phenylbutanoyl)piperazin-1-yl]ethyl]quinazolin-4-one.
What is the SMILES notation for 6-chloro-3-ethyl-2-[1-[3-methyl-4-(2-phenylbutanoyl)piperazin-1-yl]ethyl]quinazolin-4-one?
The canonical SMILES for 6-chloro-3-ethyl-2-[1-[3-methyl-4-(2-phenylbutanoyl)piperazin-1-yl]ethyl]quinazolin-4-one is CCC(C(=O)N1CCN(C(C)c2nc3ccc(Cl)cc3c(=O)n2CC)CC1C)c1ccccc1.
What is the InChIKey of 6-chloro-3-ethyl-2-[1-[3-methyl-4-(2-phenylbutanoyl)piperazin-1-yl]ethyl]quinazolin-4-one?
The InChIKey is FTNWJMSGXRZDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O2/c1-5-22(20-10-8-7-9-11-20)26(33)32-15-14-30(17-18(32)3)19(4)25-29-24-13-12-21(28)16-23(24)27(34)31(25)6-2/h7-13,16,18-19,22H,5-6,14-15,17H2,1-4H3.
What are the key properties of 6-chloro-3-ethyl-2-[1-[3-methyl-4-(2-phenylbutanoyl)piperazin-1-yl]ethyl]quinazolin-4-one?
6-chloro-3-ethyl-2-[1-[3-methyl-4-(2-phenylbutanoyl)piperazin-1-yl]ethyl]quinazolin-4-one has a molecular weight of 481.04 g/mol, XLogP of 4.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-ethyl-2-[1-[3-methyl-4-(2-phenylbutanoyl)piperazin-1-yl]ethyl]quinazolin-4-one is sourced from PubChem (CID 42714861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).